[Pw_forum] Hybrids in PWscf

[Federico Iori]

Stefano de Gironcoli wrote:
> What happens if you do a PBE calculation (no exx)... does the error also 
> appears or not ?
> stefano
>   
ah no. with PBE calculation everything is fine. absolutely. I did with 
the PBE the scf and relax calculation. no matter for that.

> Federico Iori wrote:
>   
>> Dear all,
>>
>> I would like to ask you some infos about the PBE0 and BLYP in the CVS 
>> version of pwscf.
>> I dont want to bother anyone, if the questions I'm gonna ask were 
>> already  appear somewhere over the rainbow in the forum.
>>
>> I was wondering to relax my system V2O3 (very nice compound!) using PBE0 
>> and also B3LYP...but after several iterations i found this error message:
>>
>>
>>
>>      WARNING: integrated charge=     0.00000000, expected=   457.00000000
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from electrons : error #         1
>>      charge is wrong
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ...
>>
>>  I would like to ask you: why?
>>
>> i can provide my input file also:
>>
>>  &CONTROL
>>         calculation='scf'
>>         title='scf'
>>         verbosity='high'
>>         restart_mode='from_scratch'
>>         nstep=100
>>         iprint=1
>>         tprnfor=.true.
>>         outdir='./'
>>         prefix='scf'
>>         disk_io='default'
>>         pseudo_dir='/home/fiori/CODES/PW_pseudo/'
>> /
>>  &SYSTEM
>>         ibrav=0
>>         celldm(1)=0
>>         nat=80
>>         ntyp=3
>>         nbnd=240
>>         ecutwfc=30.0
>>         ecutrho=400.0
>>         !nosym=.TRUE.
>>         occupations='smearing',
>>         smearing='gaussian',
>>         degauss=0.08,
>>         !input_dft='PBE0',
>>         input_dft='B3LP',
>>         nqx1 = 1, nqx2 = 1, nqx3 = 1
>> /
>>  &ELECTRONS
>>         !diagonalization='cg'
>>         !conv_thr=1.0d-6
>>         mixing_mode = 'plain'
>>         mixing_beta=0.06d0
>> !       startingwfc='file'
>> !       startingpot='file'
>> /
>>  &IONS
>>         ion_dynamics='bfgs'
>>         upscale=20.0
>> /
>> ATOMIC_SPECIES
>>         V     50.9415   V.pbe-n-van.UPF
>>         O     15.9994   O.pbe-van_ak.UPF
>>         Cr    51.9961   Cr.pbe-sp-van.UPF
>> ATOMIC_POSITIONS {Bohr}
>> ...
>>
>> K_POINTS {automatic}
>> 2 2 2 1 1 1
>> CELL_PARAMETERS
>>    10.90708       0.000000       17.52666
>>   -5.453541       9.445809       17.52666
>>   -5.453541      -9.445809       17.52666
>>
>>
>>
>>
>> NB: I omitted the coordinates since are 80 atoms just for sake of 
>> shorteness..anyway if needed i can provide the coordinates in a second mail!
>>
>> Thanks in adavance,
>> have a nice day.
>>
>> federico iori.
>>
>>
>>   
>>     
>
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>   


-- 
Dr. Federico Iori, PhD!

Laboratoire des Solides Irradiés,
Ecole Polytechnique - CEA/DSM, CNRS 
91128 Palaiseau, France

www.etsf.polytechnique.fr

phone: +33 (0) 1 69 33 44 85
emails: federico.iori @ polytechnique.edu 
        iori.federico @ unimore.it
http://www.pdmodena.it/
http://www.comune.mo.it